benzyl (2S)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate

C31H46O4 — CID 15813841

IUPACbenzyl (2S)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate
SMILESCC1=C(CC/C(C)=C/CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)OCc3ccccc3)OO2)C(C)(C)CCC1
InChIInChI=1S/C31H46O4/c1-23(16-17-27-24(2)13-11-19-30(27,4)5)12-10-20-31(6)21-18-28(34-35-31)25(3)29(32)33-22-26-14-8-7-9-15-26/h7-9,12,14-15,25,28H,10-11,13,16-22H2,1-6H3/b23-12+/t25-,28-,31+/m0/s1
InChIKeyUIDHZKHZBWBCMB-XOPZEBHXSA-N
MW482.71 g/mol
LogP8.27
Rot. Bonds10

About benzyl (2S)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate

benzyl (2S)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate (PubChem CID 15813841) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is benzyl (2S)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate
PubChem CID15813841
Molecular FormulaC31H46O4
Molecular Weight482.71 g/mol
Exact Mass482.34
IUPAC Namebenzyl (2S)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate
SMILESCC1=C(CC/C(C)=C/CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)OCc3ccccc3)OO2)C(C)(C)CCC1
InChIInChI=1S/C31H46O4/c1-23(16-17-27-24(2)13-11-19-30(27,4)5)12-10-20-31(6)21-18-28(34-35-31)25(3)29(32)33-22-26-14-8-7-9-15-26/h7-9,12,14-15,25,28H,10-11,13,16-22H2,1-6H3/b23-12+/t25-,28-,31+/m0/s1
InChIKeyUIDHZKHZBWBCMB-XOPZEBHXSA-N
XLogP8.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate with MolForge

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Related Compounds

methyl (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate
CID 15813842
[(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate
CID 15895494
[3-ethyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl]benzene
CID 173380265
(2S)-2-hydroxy-3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one
CID 163046071
benzyl 2-(5-oxooxolan-2-yl)propanoate
CID 167309507
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
[3-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl] acetate;molecular iodine
CID 91120791
[(2S)-3-[(1R,3E,7E)-4-formyl-1-hydroxy-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-5-oxo-2H-furan-2-yl] acetate
CID 163058078
2-hydroxy-3-[(1E,3E,7E)-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,7-trienyl]-2H-furan-5-one
CID 24896704
(4R)-4-[(2R)-6-hydroxy-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]oxolan-2-one
CID 15742629
benzyl 2-(3-methyloxolan-2-yl)propanoate
CID 166754558
[(2R)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] acetate
CID 71553169

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate?
The IUPAC name of benzyl (2S)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate (CID 15813841) is benzyl (2S)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate.
What is the SMILES notation for benzyl (2S)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate?
The canonical SMILES for benzyl (2S)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate is CC1=C(CC/C(C)=C/CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)OCc3ccccc3)OO2)C(C)(C)CCC1.
What is the InChIKey of benzyl (2S)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate?
The InChIKey is UIDHZKHZBWBCMB-XOPZEBHXSA-N. The full InChI is InChI=1S/C31H46O4/c1-23(16-17-27-24(2)13-11-19-30(27,4)5)12-10-20-31(6)21-18-28(34-35-31)25(3)29(32)33-22-26-14-8-7-9-15-26/h7-9,12,14-15,25,28H,10-11,13,16-22H2,1-6H3/b23-12+/t25-,28-,31+/m0/s1.
What are the key properties of benzyl (2S)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate?
benzyl (2S)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate has a molecular weight of 482.71 g/mol, XLogP of 8.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate is sourced from PubChem (CID 15813841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).